The AI Theorist reveals excitonic structure in $\alpha$-RuCl$_3$

The paper introduces AI Theorist, a system of AI agents that autonomously discovers physical models by generating hypotheses, performing first‑principles calculations, and refining them based on evidence. Applied to the quantum material α‑RuCl₃, the system interprets optical and photocurrent data, revealing distinct excitonic states with different optical selection rules and spatial distributions. This marks the first demonstration of an AI system autonomously developing a physical model to explain previously unpublished experimental observations in a quantum material using first‑principles and many‑body calculations.

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